CID 451410

1-cyano-7-methoxy-6-methyl-5,8-dihydroisoquinoline-5,8-dione

Structural Information

Molecular Formula
C12H8N2O3
SMILES
CC1=C(C(=O)C2=C(C1=O)C=CN=C2C#N)OC
InChI
InChI=1S/C12H8N2O3/c1-6-10(15)7-3-4-14-8(5-13)9(7)11(16)12(6)17-2/h3-4H,1-2H3
InChIKey
ADTCOIHDNNOMEN-UHFFFAOYSA-N
Compound name
7-methoxy-6-methyl-5,8-dioxoisoquinoline-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

228.0535 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06078 146.6
[M+Na]+ 251.04272 159.7
[M-H]- 227.04622 150.0
[M+NH4]+ 246.08732 163.2
[M+K]+ 267.01666 155.3
[M+H-H2O]+ 211.05076 133.8
[M+HCOO]- 273.05170 164.8
[M+CH3COO]- 287.06735 203.5
[M+Na-2H]- 249.02817 151.6
[M]+ 228.05295 144.7
[M]- 228.05405 144.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.